methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

C10H11BrO2S — CID 10540329

IUPACmethyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCOC(=O)c1sc(Br)c2c1CCCC2
InChIInChI=1S/C10H11BrO2S/c1-13-10(12)8-6-4-2-3-5-7(6)9(11)14-8/h2-5H2,1H3
InChIKeyVJSQBXFSPOTHED-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.18
Rot. Bonds1

About methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate (PubChem CID 10540329) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
PubChem CID10540329
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Namemethyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCOC(=O)c1sc(Br)c2c1CCCC2
InChIInChI=1S/C10H11BrO2S/c1-13-10(12)8-6-4-2-3-5-7(6)9(11)14-8/h2-5H2,1H3
InChIKeyVJSQBXFSPOTHED-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The IUPAC name of methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate (CID 10540329) is methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate is COC(=O)c1sc(Br)c2c1CCCC2.
What is the InChIKey of methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The InChIKey is VJSQBXFSPOTHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c1-13-10(12)8-6-4-2-3-5-7(6)9(11)14-8/h2-5H2,1H3.
What are the key properties of methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate has a molecular weight of 275.17 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 10540329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).